5MXD
BACE-1 IN COMPLEX WITH LIGAND 32397778
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 232.913, 100.737, 59.045 |
| Unit cell angles | 90.00, 102.03, 90.00 |
Refinement procedure
| Resolution | 113.900 - 2.520 |
| R-factor | 0.22822 |
| Rwork | 0.227 |
| R-free | 0.28085 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.232 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.900 | 2.770 |
| High resolution limit [Å] | 2.520 | 2.520 |
| Rmerge | 0.060 | 0.556 |
| Number of reflections | 43635 | |
| <I/σ(I)> | 13.64 | |
| Completeness [%] | 96.5 | 97.5 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG4000 |
